3-[6-[4-[2-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C48H57FN12O5S — CID 167027056

About 3-[6-[4-[2-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[2-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167027056) has the molecular formula C48H57FN12O5S and a molecular weight of 933.13 g/mol. Its IUPAC name is 3-[6-[4-[2-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[2-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167027056
• Molecular Formula: C48H57FN12O5S
• Molecular Weight: 933.13 g/mol
• Exact Mass: 932.43
• IUPAC Name: 3-[6-[4-[2-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CS(=O)(=O)N1CCc2cccc(Nc3nc(Nc4ccc(N5CCC(NCCNCCC6CCN(c7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)CC6)CC5)c(F)c4)nc4[nH]ccc34)c21
• InChI: InChI=1S/C48H57FN12O5S/c1-67(65,66)61-26-15-31-3-2-4-39(43(31)61)54-45-37-12-19-52-44(37)56-48(57-45)53-34-5-8-40(38(49)28-34)59-24-16-33(17-25-59)51-21-20-50-18-11-30-13-22-58(23-14-30)35-6-7-36-32(27-35)29-60(47(36)64)41-9-10-42(62)55-46(41)63/h2-8,12,19,27-28,30,33,41,50-51H,9-11,13-18,20-26,29H2,1H3,(H,55,62,63)(H3,52,53,54,56,57)
• InChIKey: XRJDHAXYWXIMBC-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 200.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	933.13
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[2-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[2-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167027056) is 3-[6-[4-[2-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[2-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[2-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CS(=O)(=O)N1CCc2cccc(Nc3nc(Nc4ccc(N5CCC(NCCNCCC6CCN(c7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)CC6)CC5)c(F)c4)nc4[nH]ccc34)c21.

What is the InChIKey of 3-[6-[4-[2-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is XRJDHAXYWXIMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57FN12O5S/c1-67(65,66)61-26-15-31-3-2-4-39(43(31)61)54-45-37-12-19-52-44(37)56-48(57-45)53-34-5-8-40(38(49)28-34)59-24-16-33(17-25-59)51-21-20-50-18-11-30-13-22-58(23-14-30)35-6-7-36-32(27-35)29-60(47(36)64)41-9-10-42(62)55-46(41)63/h2-8,12,19,27-28,30,33,41,50-51H,9-11,13-18,20-26,29H2,1H3,(H,55,62,63)(H3,52,53,54,56,57).

What are the key properties of 3-[6-[4-[2-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[2-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 933.13 g/mol, XLogP of 5.12, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[2-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167027056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).